Molecule card · MolClass #15512

1973154

1973154: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 15512
InChIKey: RERLGJYEZAJSQL-LGMDPLHJSA-N
Canonical SMILES: CC(C)CN4C(=O)C(=CC1C(=O)N3CCCCC3(NC1N2CCN(CCO)CC2))SC4=S
Standard InChI: InChI=1S/C22H27N5O3S2/c1-15(2)14-27-21(30)17(32-22(27)31)13-16-19(25-9-7-24(8-10-25)11-12-28)23-18-5-3-4-6-26(18)20(16)29/h3-6,13,15,28H,7-12,14H2,1-2H3/b17-13-
Stored Murcko scaffold: [N]1[CH]SC([CH]1)=CC=2[CH]N3C=CC=CC3=NC2N4CCNCC4

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

CC(C)N1C(=S)SC(=CC2C(=O)N3C=CC=C(C)C3=NC=2N2CCN(C)CC2)C1=O#151432

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 121.48 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 473.614 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.389; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 1973154